1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 857051
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ccncc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C23H29N3O3/c1-29-21-7-4-19(5-8-21)12-16-26-17-20(6-9-22(26)27)23(28)25-13-2-3-18-10-14-24-15-11-18/h4-5,7-8,10-11,14-15,20H,2-3,6,9,12-13,16-17H2,1H3,(H,25,28)
• InChIKey: WKUWESRCSFMFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[3-(4-pyridinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8628141
• LogD (pH = 7.4): 1.9777712
• Log P: 1.9795145
• Molar Refractivity: 112.2029 cm^3
• Polarizability: 43.483818 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.81
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8